PRL ax ro structure Velino et al 2001
0 1
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1
N 1 B4 2 A3 3 D2
H 5 B5 1 A4 2 D3
H 1 B6 5 A5 4 D4
H 1 B7 5 A6 4 D5
H 2 B8 1 A7 5 D6
H 2 B9 1 A8 5 D7
H 3 B10 2 A9 1 D8
H 3 B11 2 A10 1 D9
H 4 B12 3 A11 2 D10
H 4 B13 3 A12 2 D11
B1 1.54699582
B2 1.55501234
B3 1.54699582
B4 1.47699302
B5 1.00600000
B6 1.08899999
B7 1.09200000
B8 1.08999999
B9 1.09000001
B10 1.08999999
B11 1.09000001
B12 1.08899999
B13 1.09200000
A1 104.10218696
A2 104.10218696
A3 106.79042033
A4 109.41363201
A5 110.81878904
A6 107.67531014
A7 110.24701301
A8 112.05743988
A9 110.60000000
A10 112.60000000
A11 113.60000000
A12 110.10000000
D1 -0.00000000
D2 -23.42383758
D3 -78.02883565
D4 162.37995170
D5 -80.04529496
D6 95.21803357
D7 -145.38352231
D8 118.40000000
D9 -121.60000000
D10 145.90000000
D11 -93.20000000
PRL ax MP2/6-311+G(2d,2p) opt structure
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
N,4,B4,3,A3,2,D2,0
H,5,B5,4,A4,3,D3,0
H,1,B6,5,A5,4,D4,0
H,1,B7,5,A6,4,D5,0
H,2,B8,1,A7,5,D6,0
H,2,B9,1,A8,5,D7,0
H,3,B10,2,A9,1,D8,0
H,3,B11,2,A10,1,D9,0
H,4,B12,3,A11,2,D10,0
H,4,B13,3,A12,2,D11,0
Variables:
B1=1.54448707
B2=1.5494373
B3=1.54448707
B4=1.46975017
B5=1.01365504
B6=1.08618774
B7=1.08939078
B8=1.08715114
B9=1.08677506
B10=1.08715114
B11=1.08677506
B12=1.08618774
B13=1.08939078
A1=104.07596827
A2=104.07596827
A3=106.79112369
A4=108.36069943
A5=110.71008076
A6=107.55890901
A7=110.28796385
A8=111.94623584
A9=110.62016513
A10=112.47576109
A11=113.67504146
A12=110.06873694
D1=0.
D2=23.2911223
D3=76.628834
D4=162.26684599
D5=-80.0882612
D6=95.37973594
D7=-145.02326869
D8=118.4432004
D9=-121.38009054
D10=145.6781659
D11=-93.17892488